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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -1857.084624 |
| Energy at 298.15K | -1857.090134 |
| Nuclear repulsion energy | 164.339493 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1' | 3048 | 2916 | 0.00 | |||
| 2 | A1' | 1353 | 1294 | 0.00 | |||
| 3 | A1' | 511 | 489 | 0.00 | |||
| 4 | A1" | 32 | 30 | 0.00 | |||
| 5 | A2" | 3046 | 2915 | 35.74 | |||
| 6 | A2" | 1348 | 1290 | 11.66 | |||
| 7 | A2" | 616 | 589 | 35.38 | |||
| 8 | E' | 3129 | 2994 | 48.59 | |||
| 8 | E' | 3129 | 2994 | 48.59 | |||
| 9 | E' | 1506 | 1441 | 1.21 | |||
| 9 | E' | 1506 | 1441 | 1.21 | |||
| 10 | E' | 785 | 751 | 105.37 | |||
| 10 | E' | 785 | 751 | 105.37 | |||
| 11 | E' | 122 | 117 | 3.48 | |||
| 11 | E' | 122 | 117 | 3.48 | |||
| 12 | E" | 3129 | 2994 | 0.00 | |||
| 12 | E" | 3129 | 2994 | 0.00 | |||
| 13 | E" | 1506 | 1441 | 0.00 | |||
| 13 | E" | 1506 | 1441 | 0.00 | |||
| 14 | E" | 674 | 645 | 0.00 | |||
| 14 | E" | 674 | 645 | 0.00 |
| A | B | C |
|---|---|---|
| 2.66587 | 0.13228 | 0.13228 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Zn1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 0.000 | 1.945 |
| C3 | 0.000 | 0.000 | -1.945 |
| H4 | 0.000 | 1.023 | 2.353 |
| H5 | 0.000 | 1.023 | -2.353 |
| H6 | -0.886 | -0.511 | 2.353 |
| H7 | 0.886 | -0.511 | 2.353 |
| H8 | 0.886 | -0.511 | -2.353 |
| H9 | -0.886 | -0.511 | -2.353 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9451 | 1.9451 | 2.5657 | 2.5657 | 2.5657 | 2.5657 | 2.5657 | 2.5657 | C2 | 1.9451 | 3.8901 | 1.1010 | 4.4182 | 1.1010 | 1.1010 | 4.4182 | 4.4182 | C3 | 1.9451 | 3.8901 | 4.4182 | 1.1010 | 4.4182 | 4.4182 | 1.1010 | 1.1010 | H4 | 2.5657 | 1.1010 | 4.4182 | 4.7063 | 1.7712 | 1.7712 | 5.0285 | 5.0285 | H5 | 2.5657 | 4.4182 | 1.1010 | 4.7063 | 5.0285 | 5.0285 | 1.7712 | 1.7712 | H6 | 2.5657 | 1.1010 | 4.4182 | 1.7712 | 5.0285 | 1.7712 | 5.0285 | 4.7063 | H7 | 2.5657 | 1.1010 | 4.4182 | 1.7712 | 5.0285 | 1.7712 | 4.7063 | 5.0285 | H8 | 2.5657 | 4.4182 | 1.1010 | 5.0285 | 1.7712 | 5.0285 | 4.7063 | 1.7712 | H9 | 2.5657 | 4.4182 | 1.1010 | 5.0285 | 1.7712 | 4.7063 | 5.0285 | 1.7712 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 111.755 | Zn1 | C2 | H6 | 111.755 | |
| Zn1 | C2 | H7 | 111.755 | Zn1 | C3 | H5 | 111.755 | |
| Zn1 | C3 | H8 | 111.755 | Zn1 | C3 | H9 | 111.755 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 107.094 | |
| H4 | C2 | H7 | 107.094 | H5 | C3 | H8 | 107.094 | |
| H5 | C3 | H9 | 107.094 | H6 | C2 | H7 | 107.094 | |
| H8 | C3 | H9 | 107.094 |